Information card for entry 1514792

Structure parameters

• Formula: C16 H14 Cl3 N O2
• Calculated formula: C16 H14 Cl3 N O2
• SMILES: ClC(Cl)Cl.o1ccc2c1C(=O)NCCC\2=C\c1ccccc1
• Title of publication: Rh(iii)-catalyzed C‒H activation/cycloaddition of benzamides and methylenecyclopropanes: divergence in ring formation
• Authors of publication: Cui, Sunliang; Zhang, Yan; Wu, Qifan
• Journal of publication: Chemical Science
• Year of publication: 2013
• Journal volume: 4
• Journal issue: 9
• Pages of publication: 3421
• a: 9.7761 ± 0.0009 Å
• b: 14.7382 ± 0.001 Å
• c: 24.0669 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3467.6 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1182
• Residual factor for significantly intense reflections: 0.0901
• Weighted residual factors for significantly intense reflections: 0.2524
• Weighted residual factors for all reflections included in the refinement: 0.2826
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No